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Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitals
Su-Huai Wei,Alex Zunger +1 more
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TLDR
Using first-principles all-electron band structure method, the authors systematically calculated the natural band offsets ΔEv between all II-VI and separately between III-V semiconductor compounds and found that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum.Abstract:
Using first-principles all-electron band structure method, we have systematically calculated the natural band offsets ΔEv between all II–VI and separately between III–V semiconductor compounds Fundamental regularities are uncovered: for common-cation systems ΔEv decreases when the cation atomic number increases, while for common-anion systems ΔEv decreases when the anion atomic number increases We find that coupling between anion p and cation d states plays a decisive role in determining the absolute position of the valence band maximum and thus the observed chemical trendsread more
Citations
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Understanding the clean interface between covalent Si and ionic Al2O3.
TL;DR: The atomic and electronic structures of the (001)-Si/(001)-gamma-Al(2)O(3) heterointerface are investigated by first principles total energy calculations combined with a newly developed "modified basin-hopping" method and it is found that all interface Si atoms are fourfold coordinated due to the formation of Si-O and unexpected covalent Si-Al bonds.
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Direct measurement of electrical potentials in GaInP2 solar cells
TL;DR: In this paper, electrostatic force microscopy was applied to photovoltaic devices to measure the electrical potentials on cross sections of a GaInP2 solar cell device.
Journal ArticleDOI
Acceptor level of interstitial muonium in ZnSe and ZnS
R. C. Vilão,João Gil,Alois Weidinger,H. V. Alberto,J. Piroto Duarte,N. Ayres de Campos,R. L. Lichti,Kim H. Chow,Stephen P. Cottrell,S. F. J. Cox +9 more
TL;DR: In this paper, the binding energy for the second electron to place the muoniumacceptor levels at 0.10 2 and 0.33 5 eV below the conduction-band edge for ZnSe and ZnS, respectively.
Journal ArticleDOI
Photoreflectance and photoluminescence study of Ga0.76In0.24Sb/GaSb single quantum wells: Band structure and thermal quenching of photoluminescence
Marcin Motyka,Robert Kudrawiec,Jan Misiewicz,M. Hümmer,K. Rößner,T. Lehnhardt,M. Muller,Alfred Forchel +7 more
TL;DR: In this article, photoreflectance (PR) and photoluminescence (PL) spectra have been used to study the band structure and PL thermal quenching for Ga0.24In0.76Sb/GaSb quantum wells (QWs) of the widths varying from 10 to 21 nm.
Journal ArticleDOI
Energy level alignment of Cu (In ,Ga ) (S ,Se ) 2 absorber compounds with In 2 S 3 , NaIn 5 S 8 , and CuIn 5 S 8 Cd-free buffer materials
TL;DR: In this article, the authors investigated the band alignment between the most common CIGSSe-based absorber compounds and In2S3 and found that Ga-based absorbbers form a destructive cliff-like conduction-band offset (CBO) with both pure and chemically modified buffer systems.
References
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Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
Journal Article
The ground state of the electron gas by a stochastic method
TL;DR: The results of the election were reported by the National Resource for Computing in Chemistry (NCI) as discussed by the authors, a non-profit organization for information technology in the chemical industry, which is based at the Berkeley Lab.
Journal ArticleDOI
Band lineups and deformation potentials in the model-solid theory.
TL;DR: In this paper, a theoretical model is presented to predict the band offsets at both lattice-matched and pseudomorphic strained-layer interfaces, based on the local density functional pseudopotential formalism and the ''model solid approach'' of Van de Walle and Martin.
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